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- Double-bond stereo
(2E)-3-{1-[3-(Dipropylamino)-2-hydroxypropyl]-1H-indol-3-yl}-1-phenyl-2-propen-1-one
CCCN(CCC)CC(Cn1cc(c2c1cccc2)/C=C/C(=O)c3ccccc3)O
InChI=1S/C26H32N2O2/c1-3-16-27(17-4-2)19-23(29)20-28-18-22(24-12-8-9-13-25(24)28)14-15-26(30)21-10-6-5-7-11-21/h5-15,18,23,29H,3-4,16-17,19-20H2,1-2H3/b15-14+
VMANASJNJCMQIT-CCEZHUSRSA-N
CSID:10009914, http://www.chemspider.com/Chemical-Structure.10009914.html (accessed 11:54, Jun 1, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 541.71 (Adapted Stein & Brown method) Melting Pt (deg C): 232.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.75E-014 (Modified Grain method) Subcooled liquid VP: 9.73E-012 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.983 log Kow used: 4.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 4.8881 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.06E-017 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.544E-014 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.88 (KowWin est) Log Kaw used: -14.482 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 19.362 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6433 Biowin2 (Non-Linear Model) : 0.0762 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2099 (months ) Biowin4 (Primary Survey Model) : 3.0882 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0438 Biowin6 (MITI Non-Linear Model): 0.0124 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5501 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 1.3E-009 Pa (9.73E-012 mm Hg) Log Koa (Koawin est ): 19.362 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.31E+003 Octanol/air (Koa) model: 5.65E+006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 278.5472 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 281.2072 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 27.647 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.386 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 785.828 Min (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.804E+005 Log Koc: 5.256 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.568 (BCF = 37.01) log Kow used: 4.88 (estimated) Volatilization from Water: Henry LC: 8.06E-017 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.461E+013 hours (6.088E+011 days) Half-Life from Model Lake : 1.594E+014 hours (6.641E+012 days) Removal In Wastewater Treatment: Total removal: 73.54 percent Total biodegradation: 0.65 percent Total sludge adsorption: 72.89 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.56e-005 0.89 1000 Water 6.61 1.44e+003 1000 Soil 77.9 2.88e+003 1000 Sediment 15.5 1.3e+004 0 Persistence Time: 3.37e+003 hr
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